NbSe3
niobium triselenide · niobium selenide
NbSe3 is a stable, metallic transition-metal dichalcogenide frequently studied for its unique electronic properties and structural behavior.
About niobium triselenide
Niobium triselenide is a metallic transition-metal dichalcogenide that occupies a stable position on the thermodynamic convex hull. Its structural complexity is highlighted by a high number of reported phases, making it a subject of extensive investigation in materials science. The material is primarily utilized in fundamental research to explore collective electronic states and charge density wave phenomena. Due to its metallic nature, it serves as a key platform for studying low-dimensional electronic transport.
Key Properties
Cross-validated computational properties for niobium triselenide, aggregated across 4 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of NbSe3. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for NbSe3, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 0.00 | 0.0000 | -17.681 | 6.03 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.3413 | -17.340 | 3.03 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.83 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 7.50 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 7.49 |
| Pm (No. 6) | Monoclinic | — | — | — | 4.80 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 5.95 |
| P1 (No. 1) | Triclinic | — | — | — | 4.21 |
| P21 (No. 4) | Monoclinic | — | — | — | 3.62 |
| P21 (No. 4) | Monoclinic | — | — | — | 3.96 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 7.76 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.03 |
Applications
Where niobium triselenide is used.
Frequently Asked Questions
Common questions about niobium triselenide, answered from cross-validated data.
What is NbSe3?
NbSe3 is a stable, metallic transition-metal dichalcogenide frequently studied for its unique electronic properties and structural behavior.
What is NbSe3 used for?
What is the band gap of NbSe3?
Is NbSe3 a metal, semiconductor, or insulator?
Is NbSe3 thermodynamically stable?
What is the crystal structure of NbSe3?
What is the density of NbSe3?
How many polymorphs of NbSe3 are known?
What elements does NbSe3 contain?
Where does the data for NbSe3 come from?
How It Compares
Within the transition-metal dichalcogenides class.
Unlike the semiconducting members of the transition-metal dichalcogenide family such as MoS2 or MoSe2, NbSe3 exhibits distinct metallic behavior. While many dichalcogenides are valued for their optoelectronic band gaps, NbSe3 is distinguished by its complex chain-like structure and its role as a model system for understanding metallic phase transitions.
Related Compounds
Other Transition-Metal Dichalcogenides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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